2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid

C8H17NO5S2 — CID 88625954

IUPAC2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCCCS(=O)(=O)CCO
InChIInChI=1S/C8H17NO5S2/c10-3-5-16(13,14)4-1-2-9-7(6-15)8(11)12/h7,9-10,15H,1-6H2,(H,11,12)
InChIKeyPLGZFXZMPMKCLZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP-1.24
Rot. Bonds9

About 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid

2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid (PubChem CID 88625954) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
PubChem CID88625954
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCCCS(=O)(=O)CCO
InChIInChI=1S/C8H17NO5S2/c10-3-5-16(13,14)4-1-2-9-7(6-15)8(11)12/h7,9-10,15H,1-6H2,(H,11,12)
InChIKeyPLGZFXZMPMKCLZ-UHFFFAOYSA-N
XLogP-1.24
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid (CID 88625954) is 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid is O=C(O)C(CS)NCCCS(=O)(=O)CCO.
What is the InChIKey of 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
The InChIKey is PLGZFXZMPMKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S2/c10-3-5-16(13,14)4-1-2-9-7(6-15)8(11)12/h7,9-10,15H,1-6H2,(H,11,12).
What are the key properties of 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid has a molecular weight of 271.36 g/mol, XLogP of -1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88625954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).